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Merge olympe:qp2 into dev

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Anthony Scemama 2020-09-03 18:13:33 +02:00
commit f9a80810c3
1 changed files with 15 additions and 4 deletions
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19
src/cipsi/pt2_stoch_routines.irp.f
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@ -317,14 +317,25 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
do k=1,N_states do k=1,N_states
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate) pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
enddo enddo
print *, 'Overlap of perturbed states:'
print *, pt2_overlap(pt2_stoch_istate,:)
print *, '-------'
SOFT_TOUCH pt2_overlap SOFT_TOUCH pt2_overlap
enddo enddo
FREE pt2_stoch_istate FREE pt2_stoch_istate
! Symmetrize overlap
do j=2,N_states
do i=1,j-1
pt2_overlap(i,j) = 0.5d0 * (pt2_overlap(i,j) + pt2_overlap(j,i))
pt2_overlap(j,i) = pt2_overlap(i,j)
enddo
enddo
print *, 'Overlap of perturbed states:'
do k=1,N_states
print *, pt2_overlap(k,:)
enddo
print *, '-------'
if (N_in > 0) then if (N_in > 0) then
b%cur = min(N_in,b%cur) b%cur = min(N_in,b%cur)
if (s2_eig) then if (s2_eig) then
@ -522,7 +533,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
time1 = time time1 = time
print '(I10, X, F11.7, X, G10.4, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, F10.4)', c, & print '(I10, X, F11.7, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
pt2_data % pt2(pt2_stoch_istate) +E, & pt2_data % pt2(pt2_stoch_istate) +E, &
pt2_data_err % pt2(pt2_stoch_istate), & pt2_data_err % pt2(pt2_stoch_istate), &
pt2_data % variance(pt2_stoch_istate), & pt2_data % variance(pt2_stoch_istate), &